4-{4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}phenol

• ChemBase编号: 507568
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: c1(C(=O)N2CCN(c3ccc(cc3)O)CC2)oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C22H29N3O3/c1-2-20-17(16-23-9-3-4-10-23)15-21(28-20)22(27)25-13-11-24(12-14-25)18-5-7-19(26)8-6-18/h5-8,15,26H,2-4,9-14,16H2,1H3
• InChIKey: VVFMVZAZXNKWKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}phenol
• IUPAC传统名: 4-{4-[5-ethyl-4-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperazin-1-yl}phenol
• 别名: 4-{4-[5-ethyl-4-(1-pyrrolidinylmethyl)-2-furoyl]-1-piperazinyl}phenol

理论计算性质

JChem

• Acid pKa: 10.301315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2254277
• LogD (pH = 7.4): 2.0269907
• Log P: 2.8354373
• 摩尔折射率: 111.6076 cm^3
• 极化性: 41.619293 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.11
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4